Vibrational Frequencies calculated at QCISD(T)/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1156 |
1109 |
|
|
|
|
2 |
A1 |
508 |
487 |
|
|
|
|
3 |
A1 |
303 |
291 |
|
|
|
|
4 |
B1 |
478 |
458 |
|
|
|
|
5 |
B2 |
835 |
801 |
|
|
|
|
6 |
B2 |
313 |
300 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1796.4 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1723.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.